CAS RN: 163720-44-3
5-(3-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-071116
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
163720-44-3 / 5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
Basic Information
CAS
163720-44-3
Multi CAS
No
Molecular Formula
C10H5F3N2O3
Molecular Weight
258.150000
Exact Mass
258.025227
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=NO2)C(=O)O
InChI
InChI=1S/C10H5F3N2O3/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8/h1-4H,(H,16,17)
InChIKey
OBENNEOSZAZLKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.7
TPSA
76.22
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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